还原性染料耐熨烫色牢度分类模型  

A Classification Model for Colorfastness to Ironing of Vat Dyes

作　　者：邱建霞 黄磊[1] 禹新良[1,2] QIU Jian-xia;HUANG Lei;YU Xin-liang(College of Chemistry and Chemical Engineering,Hunan Institute of Engineering,Xiangtan,411104,China;Key Laboratory of Ecological Textile Materials ＆ Novel Dyeing and Finishing Technology,Hunan Institute of Engineering,Xiangtan,Hunan 411104,China)

机构地区：[1]湖南工程学院化学化工学院,湘潭411104 [2]湖南工程学院生态纺织材料及染整新技术湖南省高校重点实验室,湘潭411104

出　　处：《北京服装学院学报（自然科学版）》2018年第2期9-15,共7页Journal of Beijing Institute of Fashion Technology：Natural Science Edition

基　　金：国家自然科学基金资助项目(21190041);湖南省教育厅资助科研项目(16A047);化学生物传感与计量学国家重点实验室(湖南大学)开放课题(2016013)

摘　　要：染料分子结构与性能的关系研究对于开发具有某种特定性能(如染色牢度)的染料分子具有重要意义.本文研究了还原性染料分子耐熨烫色牢度等级分类模型.基于结构与性能关系的分类模型从训练集(含56种还原性染料分子)得到,并由测试集(含60种还原性染料分子)进行检验.从每种还原性染料分子计算4 885个分子参数、并缩减至756个分子参数之后,采用二元Logistic回归的Wald向前逐步方法得到包含3个分子参数的分类模型.所建分类模型对训练集染料分子耐熨烫色牢度等级整体预测精度为83.9%,对测试集染料分子整体预测精度为80.0%.此外,从机理上解释了还原性染料分子结构对染色织物耐熨烫色牢度的影响.The quantitative relationships between molecular structures and properties of dyes are of great importance for discovering dyes with specific functions such as colorfastness. This paper,for the first time,reports a classification model for colorfastness to ironing of vat dyes. This model was established based on structure-property relationship obtained from a training set（56 vat dyes） and validated with a test set（60 vat dyes）. For each vat dye molecule,4 885 molecular parameters were obtained via calculation and optimization using MM2 and Dragon 6. 0. After discrimination,using criteria of the relative coefficient of molecular parameters larger than 0. 9 and the standard deviation of proximity constant of molecular parameters smaller than 0. 000 1,756 molecular parameters were remained. Then a classification model that contained 3 variables was obtained by applying binary logical regression analysis,together with Forward Wald method of SPSS 19. 0. The classification model possesses an overall accuracy of 83. 9% for the training set and 80. 0% for the test set. Furthermore,a mechanistic interpretation for the effect of the vat dye molecular structure on the colorfastness to ironing was presented.

关 键 词：二元LOGISTIC回归 色牢度 结构-活性关系 还原性染料 

分 类 号：TS193.63[轻工技术与工程—纺织化学与染整工程] O642.1[轻工技术与工程—纺织科学与工程]